General Information of the Compound
Compound ID
CP0197613
Compound Name
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethoxypyridine-2-carboxamide
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Structure
Formula
C19H19F3N4O3
Molecular Weight
408.38
Canonical SMILES
CCOc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
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InChI
InChI=1S/C19H19F3N4O3/c1-3-28-12-5-7-15(24-9-12)16(27)25-11-4-6-14(20)13(8-11)18(2)19(21,22)10-29-17(23)26-18/h4-9H,3,10H2,1-2H3,(H2,23,26)(H,25,27)/t18-/m1/s1
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InChIKey
DWKGLYKXNUIYDM-GOSISDBHSA-N
Physicochemical Property
logP
3.0671
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
98.83
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 71305034
ChEMBL ID
CHEMBL2347367
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 480 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 184 nM